2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C21H21FN4O5S — CID 2468579

IUPAC2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN4O5S/c1-14-11-20(25-31-14)24-21(28)13-26(12-16-3-5-17(22)6-4-16)32(29,30)19-9-7-18(8-10-19)23-15(2)27/h3-11H,12-13H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeySJEFXMZSYNRIEK-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.91
Rot. Bonds8

About 2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2468579) has the molecular formula C21H21FN4O5S and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID2468579
Molecular FormulaC21H21FN4O5S
Molecular Weight460.49 g/mol
Exact Mass460.12
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN4O5S/c1-14-11-20(25-31-14)24-21(28)13-26(12-16-3-5-17(22)6-4-16)32(29,30)19-9-7-18(8-10-19)23-15(2)27/h3-11H,12-13H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeySJEFXMZSYNRIEK-UHFFFAOYSA-N
XLogP2.91
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methyl-3-isoxazolyl)-4-[methyl(phenylsulfonyl)amino]benzamide
CID 1310191
N-(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)cyclohexanecarboxamide
CID 1181036
4-[1-Butyramido-2,2,2-trifluoro-1-(trifluoromethyl)ethylamino]-N-(5-methyl-3-isoxazolyl)benzenesulfonamide
CID 536471
(2E)-N-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}carbamothioyl)-3-phenylprop-2-enamide
CID 1949759
Acetylsulfisomezole
CID 87725
N-(5-methyl-3-isoxazolyl)-4-{[(4-methylphenyl)sulfonyl]amino}benzamide
CID 1300581
2-butyl-4-hydroxy-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
CID 54683806
N-(5-Methyl-isoxazol-3-yl)-3-p-tolylsulfamoyl-benzamide
CID 1253133
4-[benzyl(propan-2-yl)sulfamoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 7189756
3,3,3-trifluoro-2-(trifluoromethyl)-N-[2,2,2-trifluoro-1-(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}anilino)-1-(trifluoromethyl)ethyl]propanamide
CID 383671
N-[4-(5-Methyl-isoxazol-3-ylsulfamoyl)-phenyl]-3-phenyl-propionamide
CID 644808
Pentanedioic acid (4-fluoro-benzyl)-(phenethylcarbamoyl-methyl)-amide (5-methyl-isoxazol-3-yl)-amide
CID 650411

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2468579) is 2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is SJEFXMZSYNRIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5S/c1-14-11-20(25-31-14)24-21(28)13-26(12-16-3-5-17(22)6-4-16)32(29,30)19-9-7-18(8-10-19)23-15(2)27/h3-11H,12-13H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 460.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2468579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).